1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C21H29N5O — CID 111170079

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H29N5O/c1-22-21(24-12-9-17-5-7-19(27-2)8-6-17)25-16-18-10-11-23-20(15-18)26-13-3-4-14-26/h5-8,10-11,15H,3-4,9,12-14,16H2,1-2H3,(H2,22,24,25)
InChIKeyVKWKUJWLZVLQDW-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.60
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111170079) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111170079
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H29N5O/c1-22-21(24-12-9-17-5-7-19(27-2)8-6-17)25-16-18-10-11-23-20(15-18)26-13-3-4-14-26/h5-8,10-11,15H,3-4,9,12-14,16H2,1-2H3,(H2,22,24,25)
InChIKeyVKWKUJWLZVLQDW-UHFFFAOYSA-N
XLogP2.60
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111296006
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111883211
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471543
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171340
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111627566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111170079) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is VKWKUJWLZVLQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-22-21(24-12-9-17-5-7-19(27-2)8-6-17)25-16-18-10-11-23-20(15-18)26-13-3-4-14-26/h5-8,10-11,15H,3-4,9,12-14,16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111170079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).